3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid

C10H16N4O3 — CID 136958811

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid
SMILESCCN(c1nc[nH]c(=O)c1N)C(C)CC(=O)O
InChIInChI=1S/C10H16N4O3/c1-3-14(6(2)4-7(15)16)9-8(11)10(17)13-5-12-9/h5-6H,3-4,11H2,1-2H3,(H,15,16)(H,12,13,17)
InChIKeyHSKSTWGUKHVULO-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.04
Rot. Bonds5

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid (PubChem CID 136958811) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid
PubChem CID136958811
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid
SMILESCCN(c1nc[nH]c(=O)c1N)C(C)CC(=O)O
InChIInChI=1S/C10H16N4O3/c1-3-14(6(2)4-7(15)16)9-8(11)10(17)13-5-12-9/h5-6H,3-4,11H2,1-2H3,(H,15,16)(H,12,13,17)
InChIKeyHSKSTWGUKHVULO-UHFFFAOYSA-N
XLogP0.04
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid (CID 136958811) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid is CCN(c1nc[nH]c(=O)c1N)C(C)CC(=O)O.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid?
The InChIKey is HSKSTWGUKHVULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-14(6(2)4-7(15)16)9-8(11)10(17)13-5-12-9/h5-6H,3-4,11H2,1-2H3,(H,15,16)(H,12,13,17).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]butanoic acid is sourced from PubChem (CID 136958811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).